#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:50:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347967.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4347967
loop_
_publ_author_name
'Wang, Song'
'Yang, Shangfeng'
'Kemnitz, Erhard'
'Troyanov, Sergey I.'
_publ_section_title
;
 New Giant Fullerenes Identified as Chloro Derivatives:
 Isolated-Pentagon-Rule C108(1771)Cl12 and C106(1155)Cl24 as well as
 Nonclassical C104Cl24.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5741
_journal_page_last               5743
_journal_paper_doi               10.1021/acs.inorgchem.6b00809
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C104.46 Cl24'
_chemical_formula_weight         2105.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.423(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.306(2)
_cell_length_b                   12.3220(10)
_cell_length_c                   27.987(3)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     7374.9(14)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53978
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        31.775
_diffrn_reflns_theta_max         35.635
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       block
_exptl_crystal_F_000             4139
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             8171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00809_si_002.cif
_cod_data_source_block           PART
_cod_original_cell_volume        7374.9(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347967
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.36476(7) 0.69107(11) 0.30119(6) 0.0369(3) Uani 1 1 d . . . .
Cl2 Cl 0.67466(8) 0.71303(16) 0.33781(7) 0.0583(5) Uani 1 1 d . . . .
Cl3 Cl 0.79518(6) 0.20416(12) 0.40366(5) 0.0337(3) Uani 1 1 d . . . .
Cl4 Cl 0.38941(8) -0.06748(14) 0.38756(6) 0.0491(4) Uani 1 1 d . . . .
Cl5 Cl 0.2749(2) 0.4368(5) 0.3280(4) 0.040(2) Uani 0.68(3) 1 d . P A 1
Cl5A Cl 0.2823(4) 0.4548(7) 0.3081(7) 0.030(3) Uani 0.32(3) 1 d . P A 2
Cl6 Cl 0.53322(9) 0.73305(13) 0.39044(6) 0.0462(4) Uani 1 1 d . . . .
Cl7 Cl 0.75979(7) 0.48019(15) 0.43954(8) 0.0556(5) Uani 1 1 d . . . .
Cl8 Cl 0.70415(7) -0.06035(13) 0.43266(6) 0.0417(4) Uani 1 1 d . . . .
Cl9 Cl 0.57949(7) -0.01766(11) 0.48588(5) 0.0329(3) Uani 1 1 d . . . .
Cl10 Cl 0.35628(8) 0.23673(14) 0.42683(9) 0.0612(6) Uani 1 1 d . . . .
Cl11 Cl 0.62267(7) 0.52086(13) 0.49816(6) 0.0415(4) Uani 1 1 d . . . .
Cl12 Cl 0.53898(6) 0.28068(11) 0.51833(5) 0.0312(3) Uani 1 1 d . . . .
C1 C 0.5056(2) -0.0670(4) 0.27746(18) 0.0226(10) Uani 1 1 d . . . .
C2 C 0.4567(2) -0.0416(4) 0.29466(19) 0.0257(11) Uani 1 1 d . . . .
C3 C 0.3947(2) -0.0153(4) 0.2556(2) 0.0246(11) Uani 1 1 d . . . .
C4 C 0.3562(3) 0.0637(4) 0.2661(2) 0.0300(12) Uani 1 1 d . . . .
C5 C 0.3191(2) 0.1352(5) 0.2268(2) 0.0317(12) Uani 1 1 d . . . .
C6 C 0.3025(5) 0.2309(8) 0.2466(4) 0.031(2) Uani 0.617(12) 1 d . P A 1
C6A C 0.3148(7) 0.2509(12) 0.2295(6) 0.020(3) Uiso 0.383(12) 1 d . P A 2
C7 C 0.2973(4) 0.3266(8) 0.2166(4) 0.034(3) Uani 0.617(12) 1 d . P A 1
C8 C 0.3198(4) 0.4134(7) 0.2528(3) 0.029(2) Uani 0.617(12) 1 d . P A 1
C9 C 0.3493(5) 0.5001(8) 0.2394(6) 0.029(2) Uani 0.617(12) 1 d . P A .
C9A C 0.3605(9) 0.4907(16) 0.2600(7) 0.024(5) Uiso 0.383(12) 1 d . P A 2
C10 C 0.4014(3) 0.5699(5) 0.2878(2) 0.0346(13) Uani 1 1 d . . . .
C11 C 0.4523(3) 0.6067(4) 0.2690(2) 0.0276(11) Uani 1 1 d . . . .
C12 C 0.5142(3) 0.6144(5) 0.3031(2) 0.0355(13) Uani 1 1 d . . . .
C13 C 0.5623(3) 0.6111(5) 0.2842(2) 0.0321(12) Uani 1 1 d . . . .
C14 C 0.6263(3) 0.5911(6) 0.3233(2) 0.0474(17) Uani 1 1 d . . . .
C15 C 0.6568(3) 0.5033(7) 0.3050(4) 0.065(2) Uani 1 1 d . . . .
C16 C 0.6852(3) 0.4195(7) 0.3412(4) 0.070(3) Uani 1 1 d . . . .
C17 C 0.7017(3) 0.3200(6) 0.3285(3) 0.0491(18) Uani 1 1 d . . . .
C18 C 0.7115(2) 0.2194(5) 0.3629(2) 0.0314(12) Uani 1 1 d . . . .
C19 C 0.6884(3) 0.1233(5) 0.3267(2) 0.0356(13) Uani 1 1 d . . . .
C20 C 0.6597(3) 0.0361(5) 0.3373(2) 0.0314(12) Uani 1 1 d . . . .
C21 C 0.6154(2) -0.0262(4) 0.29660(19) 0.0255(11) Uani 1 1 d . . . .
C22 C 0.5670(2) -0.0548(4) 0.31317(19) 0.0253(11) Uani 1 1 d . . . .
C23 C 0.5822(3) -0.0185(5) 0.3636(2) 0.0301(12) Uani 1 1 d . . . .
C24 C 0.5356(3) 0.0076(5) 0.38092(19) 0.0290(12) Uani 1 1 d . . . .
C25 C 0.4729(3) -0.0057(4) 0.34695(19) 0.0285(12) Uani 1 1 d . . . .
C26 C 0.4234(3) 0.0422(5) 0.3623(2) 0.0335(13) Uani 1 1 d . . . .
C27 C 0.3731(3) 0.0956(5) 0.3182(2) 0.0382(14) Uani 1 1 d . . . .
C28 C 0.3573(5) 0.1854(9) 0.3366(4) 0.028(3) Uani 0.617(12) 1 d . P A 1
C29 C 0.3220(5) 0.2574(8) 0.2983(4) 0.031(2) Uani 0.617(12) 1 d . P A 1
C30 C 0.3300(5) 0.3786(9) 0.3053(4) 0.028(2) Uani 0.617(12) 1 d . P A 1
C28A C 0.3648(7) 0.2181(13) 0.3224(6) 0.015(3) Uani 0.383(12) 1 d U P A 2
C29A C 0.3397(6) 0.2917(11) 0.2813(6) 0.018(3) Uani 0.383(12) 1 d . P A 2
C30A C 0.3493(8) 0.4124(15) 0.2956(8) 0.030(4) Uani 0.383(12) 1 d . P A 2
C31 C 0.4001(3) 0.4149(5) 0.3451(2) 0.0384(14) Uani 1 1 d . . . .
C32 C 0.4313(3) 0.5052(5) 0.3383(2) 0.0421(16) Uani 1 1 d . . . .
C33 C 0.4927(3) 0.5227(5) 0.3720(2) 0.0405(15) Uani 1 1 d . . . .
C34 C 0.5346(3) 0.6010(5) 0.3608(2) 0.0406(15) Uani 1 1 d . . . .
C35 C 0.5924(5) 0.5348(9) 0.3897(4) 0.037(3) Uani 0.617(12) 1 d . P A 1
C35A C 0.6058(7) 0.5806(12) 0.3724(6) 0.020(3) Uani 0.383(12) 1 d U P A 2
C36 C 0.6344(5) 0.5246(10) 0.3705(4) 0.043(3) Uani 0.617(12) 1 d . P A 1
C36A C 0.6345(7) 0.5057(11) 0.4074(6) 0.022(3) Uani 0.383(12) 1 d U P A 2
C37 C 0.6831(3) 0.4339(6) 0.3935(4) 0.060(2) Uani 1 1 d . . . .
C38 C 0.6643(3) 0.3318(5) 0.4131(3) 0.0412(15) Uani 1 1 d . . . .
C39 C 0.6766(2) 0.2286(5) 0.3991(2) 0.0311(12) Uani 1 1 d . . . .
C40 C 0.6476(2) 0.1379(4) 0.4102(2) 0.0280(12) Uani 1 1 d . . . .
C41 C 0.6475(2) 0.0289(5) 0.3863(2) 0.0312(12) Uani 1 1 d . . . .
C42 C 0.6048(3) 0.1542(4) 0.43327(19) 0.0299(12) Uani 1 1 d . . . .
C43 C 0.5542(2) 0.0732(5) 0.42997(19) 0.0286(12) Uani 1 1 d . . . .
C44 C 0.5043(3) 0.1514(5) 0.4300(2) 0.0332(13) Uani 1 1 d . . . .
C45 C 0.4461(3) 0.1378(5) 0.3997(2) 0.0383(14) Uani 1 1 d . . . .
C46 C 0.4004(3) 0.2314(5) 0.3851(2) 0.0390(14) Uani 1 1 d . . . .
C47 C 0.4303(3) 0.3397(5) 0.3849(2) 0.0342(13) Uani 1 1 d . . . .
C48 C 0.4926(3) 0.3559(5) 0.4178(2) 0.0337(13) Uani 1 1 d . . . .
C49 C 0.5231(3) 0.4480(5) 0.4115(2) 0.0376(14) Uani 1 1 d . . . .
C50 C 0.5941(3) 0.4572(5) 0.4347(2) 0.0430(16) Uani 1 1 d . . . .
C51 C 0.6211(3) 0.3461(5) 0.4361(3) 0.0418(15) Uani 1 1 d . . . .
C52 C 0.5921(3) 0.2574(5) 0.4460(2) 0.0328(12) Uani 1 1 d . . . .
C53 C 0.5302(3) 0.2633(4) 0.45124(19) 0.0283(11) Uani 1 1 d . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C22 C1 C2 117.5(4) . .
C22 C1 C1 117.6(6) . 2_655
C2 C1 C1 121.3(6) . 2_655
C25 C2 C1 119.2(5) . .
C25 C2 C3 118.6(5) . .
C1 C2 C3 118.6(4) . .
C21 C3 C4 115.1(5) 2_655 .
C21 C3 C2 117.9(5) 2_655 .
C4 C3 C2 120.8(5) . .
C5 C4 C27 117.9(5) . .
C5 C4 C3 120.4(5) . .
C27 C4 C3 117.6(5) . .
C4 C5 C6 113.2(6) . .
C4 C5 C6A 128.1(7) . .
C4 C5 C19 122.0(5) . 2_655
C6 C5 C19 123.2(6) . 2_655
C6A C5 C19 99.9(8) . 2_655
C29 C6 C5 125.5(8) . .
C29 C6 C7 109.8(9) . .
C5 C6 C7 115.6(9) . .
C29A C6A C5 113.3(12) . .
C29A C6A C17 129.0(12) . 2_655
C5 C6A C17 115.7(10) . 2_655
C17 C7 C8 127.3(9) 2_655 .
C17 C7 C6 120.0(10) 2_655 .
C8 C7 C6 106.4(8) . .
C9 C8 C7 117.8(9) . .
C9 C8 C30 126.4(10) . .
C7 C8 C30 111.2(8) . .
C9A C9 C15 157(3) . 2_655
C15 C9 C8 115.8(11) 2_655 .
C9A C9 C10 50(3) . .
C15 C9 C10 125.4(9) 2_655 .
C8 C9 C10 117.2(10) . .
C9A C9 C30A 33(3) . .
C15 C9 C30A 146.8(10) 2_655 .
C10 C9 C30A 82.0(8) . .
C9 C9A C10 113(3) . .
C9 C9A C30A 136(3) . .
C10 C9A C30A 110.5(14) . .
C9 C9A C15 16(2) . 2_655
C10 C9A C15 111.0(13) . 2_655
C30A C9A C15 138.2(15) . 2_655
C9A C10 C32 96.5(9) . .
C9A C10 C11 118.0(9) . .
C32 C10 C11 109.8(5) . .
C9A C10 C9 17.5(7) . .
C32 C10 C9 113.7(6) . .
C11 C10 C9 106.6(5) . .
C9A C10 Cl1 115.0(9) . .
C32 C10 Cl1 108.3(4) . .
C11 C10 Cl1 108.3(4) . .
C9 C10 Cl1 109.9(5) . .
C12 C11 C13 118.7(5) . 2_655
C12 C11 C10 121.2(5) . .
C13 C11 C10 118.8(5) 2_655 .
C11 C12 C13 120.3(5) . .
C11 C12 C34 122.1(5) . .
C13 C12 C34 116.1(5) . .
C11 C13 C12 120.5(5) 2_655 .
C11 C13 C14 122.1(5) 2_655 .
C12 C13 C14 116.4(5) . .
C13 C14 C15 110.2(6) . .
C13 C14 C36 118.6(6) . .
C15 C14 C36 89.7(7) . .
C13 C14 C35A 95.1(7) . .
C15 C14 C35A 124.8(7) . .
C13 C14 Cl2 112.3(5) . .
C15 C14 Cl2 109.7(4) . .
C36 C14 Cl2 113.8(6) . .
C35A C14 Cl2 103.9(6) . .
C9 C15 C16 123.4(10) 2_655 .
C9 C15 C14 120.3(8) 2_655 .
C16 C15 C14 115.7(8) . .
C9 C15 C9A 7.1(10) 2_655 2_655
C16 C15 C9A 122.9(11) . 2_655
C14 C15 C9A 119.3(8) . 2_655
C17 C16 C15 124.4(9) . .
C17 C16 C37 118.9(6) . .
C15 C16 C37 115.3(9) . .
C7 C17 C16 108.6(8) 2_655 .
C7 C17 C18 128.3(8) 2_655 .
C16 C17 C18 123.0(7) . .
C16 C17 C6A 134.5(7) . 2_655
C18 C17 C6A 96.5(7) . 2_655
C19 C18 C17 106.7(5) . .
C19 C18 C39 111.1(5) . .
C17 C18 C39 111.8(5) . .
C19 C18 Cl3 110.0(4) . .
C17 C18 Cl3 109.2(4) . .
C39 C18 Cl3 108.0(4) . .
C20 C19 C5 116.1(5) . 2_655
C20 C19 C18 123.2(5) . .
C5 C19 C18 118.6(5) 2_655 .
C19 C20 C21 121.1(5) . .
C19 C20 C41 122.1(5) . .
C21 C20 C41 111.0(5) . .
C3 C21 C20 123.7(5) 2_655 .
C3 C21 C22 122.8(5) 2_655 .
C20 C21 C22 106.9(5) . .
C23 C22 C1 122.8(5) . .
C23 C22 C21 109.7(5) . .
C1 C22 C21 121.0(5) . .
C22 C23 C24 120.7(5) . .
C22 C23 C41 111.0(5) . .
C24 C23 C41 124.0(5) . .
C23 C24 C25 119.0(5) . .
C23 C24 C43 117.4(5) . .
C25 C24 C43 121.9(5) . .
C24 C25 C2 120.8(5) . .
C24 C25 C26 118.2(5) . .
C2 C25 C26 119.6(5) . .
C27 C26 C25 112.4(5) . .
C27 C26 C45 99.9(5) . .
C25 C26 C45 113.7(5) . .
C27 C26 Cl4 109.1(4) . .
C25 C26 Cl4 108.5(4) . .
C45 C26 Cl4 112.9(4) . .
C28 C27 C4 128.7(7) . .
C28 C27 C26 107.2(7) . .
C4 C27 C26 123.0(5) . .
C4 C27 C28A 111.3(8) . .
C26 C27 C28A 117.2(7) . .
C27 C28 C29 113.8(9) . .
C27 C28 C46 119.5(9) . .
C29 C28 C46 117.0(9) . .
C6 C29 C28 120.7(9) . .
C6 C29 C30 110.1(9) . .
C28 C29 C30 122.0(9) . .
C8 C30 C29 101.4(8) . .
C8 C30 C31 108.9(9) . .
C29 C30 C31 113.5(7) . .
C8 C30 Cl5 112.8(8) . .
C29 C30 Cl5 111.9(9) . .
C31 C30 Cl5 108.2(6) . .
C29A C28A C27 126.9(12) . .
C29A C28A C46 133.7(12) . .
C27 C28A C46 99.1(10) . .
C28A C29A C6A 118.6(13) . .
C28A C29A C30A 116.4(13) . .
C6A C29A C30A 124.5(14) . .
C31 C30A C9A 109.9(14) . .
C31 C30A C29A 104.7(12) . .
C9A C30A C29A 120.2(16) . .
C31 C30A Cl5A 104.7(13) . .
C9A C30A Cl5A 109.8(13) . .
C29A C30A Cl5A 106.5(12) . .
C31 C30A C9 121.2(12) . .
C9A C30A C9 11.5(9) . .
C29A C30A C9 112.5(13) . .
Cl5A C30A C9 106.2(10) . .
C32 C31 C47 120.9(6) . .
C32 C31 C30A 99.4(9) . .
C47 C31 C30A 136.1(9) . .
C32 C31 C30 124.4(6) . .
C47 C31 C30 114.3(7) . .
C33 C32 C31 119.3(5) . .
C33 C32 C10 121.2(6) . .
C31 C32 C10 118.4(6) . .
C32 C33 C49 120.0(6) . .
C32 C33 C34 122.9(5) . .
C49 C33 C34 115.1(6) . .
C33 C34 C12 110.2(5) . .
C33 C34 C35 93.3(6) . .
C12 C34 C35 118.0(6) . .
C33 C34 C35A 125.1(8) . .
C12 C34 C35A 95.5(7) . .
C33 C34 Cl6 110.4(4) . .
C12 C34 Cl6 109.6(4) . .
C35 C34 Cl6 114.2(5) . .
C35A C34 Cl6 104.8(6) . .
C36 C35 C34 119.5(11) . .
C36 C35 C50 119.5(11) . .
C34 C35 C50 119.4(9) . .
C36A C35A C34 116.5(15) . .
C36A C35A C14 116.8(13) . .
C34 C35A C14 116.8(9) . .
C35 C36 C14 117.4(11) . .
C35 C36 C37 116.7(10) . .
C14 C36 C37 125.3(10) . .
C35A C36A C50 114.1(14) . .
C35A C36A C37 113.9(13) . .
C50 C36A C37 122.2(10) . .
C16 C37 C38 112.7(6) . .
C16 C37 C36 89.0(7) . .
C38 C37 C36 119.2(6) . .
C16 C37 C36A 127.2(8) . .
C38 C37 C36A 92.2(7) . .
C16 C37 Cl7 108.9(5) . .
C38 C37 Cl7 110.3(5) . .
C36 C37 Cl7 114.7(6) . .
C36A C37 Cl7 104.1(7) . .
C39 C38 C51 120.5(6) . .
C39 C38 C37 122.6(6) . .
C51 C38 C37 115.3(6) . .
C38 C39 C40 119.6(5) . .
C38 C39 C18 118.3(5) . .
C40 C39 C18 121.1(5) . .
C42 C40 C39 118.8(5) . .
C42 C40 C41 117.4(5) . .
C39 C40 C41 121.9(5) . .
C40 C41 C20 112.7(5) . .
C40 C41 C23 110.8(4) . .
C20 C41 C23 99.4(4) . .
C40 C41 Cl8 110.7(4) . .
C20 C41 Cl8 109.9(4) . .
C23 C41 Cl8 113.0(4) . .
C52 C42 C40 121.1(5) . .
C52 C42 C43 112.2(5) . .
C40 C42 C43 123.7(5) . .
C24 C43 C44 113.6(4) . .
C24 C43 C42 110.2(4) . .
C44 C43 C42 99.2(4) . .
C24 C43 Cl9 109.4(4) . .
C44 C43 Cl9 112.2(4) . .
C42 C43 Cl9 112.0(4) . .
C45 C44 C43 121.6(6) . .
C45 C44 C53 121.4(6) . .
C43 C44 C53 113.0(5) . .
C44 C45 C46 121.4(6) . .
C44 C45 C26 122.6(6) . .
C46 C45 C26 112.9(5) . .
C28 C46 C47 119.7(7) . .
C28 C46 C45 96.1(6) . .
C47 C46 C45 113.5(5) . .
C47 C46 C28A 97.2(7) . .
C45 C46 C28A 102.6(7) . .
C28 C46 Cl10 104.7(6) . .
C47 C46 Cl10 110.3(4) . .
C45 C46 Cl10 111.5(5) . .
C28A C46 Cl10 121.0(7) . .
C48 C47 C31 119.6(6) . .
C48 C47 C46 119.2(5) . .
C31 C47 C46 119.9(5) . .
C49 C48 C47 119.1(5) . .
C49 C48 C53 119.7(5) . .
C47 C48 C53 119.8(5) . .
C48 C49 C33 121.0(6) . .
C48 C49 C50 122.1(5) . .
C33 C49 C50 114.4(6) . .
C51 C50 C49 108.5(5) . .
C51 C50 C36A 91.9(7) . .
C49 C50 C36A 126.1(7) . .
C51 C50 C35 116.9(6) . .
C49 C50 C35 91.6(6) . .
C51 C50 Cl11 112.5(5) . .
C49 C50 Cl11 111.4(4) . .
C36A C50 Cl11 104.9(6) . .
C35 C50 Cl11 113.9(5) . .
C52 C51 C38 119.7(5) . .
C52 C51 C50 119.7(5) . .
C38 C51 C50 118.2(6) . .
C51 C52 C42 120.4(5) . .
C51 C52 C53 123.4(5) . .
C42 C52 C53 112.4(5) . .
C52 C53 C48 108.5(4) . .
C52 C53 C44 99.4(4) . .
C48 C53 C44 113.4(5) . .
C52 C53 Cl12 112.8(4) . .
C48 C53 Cl12 110.4(4) . .
C44 C53 Cl12 111.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C10 1.831(6) .
Cl2 C14 1.824(7) .
Cl3 C18 1.837(5) .
Cl4 C26 1.843(6) .
Cl5 C30 1.793(15) .
Cl5A C30A 1.81(2) .
Cl6 C34 1.832(6) .
Cl7 C37 1.831(7) .
Cl8 C41 1.810(6) .
Cl9 C43 1.821(5) .
Cl10 C46 1.839(6) .
Cl11 C50 1.810(6) .
Cl12 C53 1.819(5) .
C1 C22 1.388(7) .
C1 C2 1.438(7) .
C1 C1 1.453(10) 2_655
C2 C25 1.428(7) .
C2 C3 1.460(7) .
C3 C21 1.391(7) 2_655
C3 C4 1.433(7) .
C4 C5 1.406(8) .
C4 C27 1.406(8) .
C5 C6 1.419(11) .
C5 C6A 1.433(16) .
C5 C19 1.446(8) 2_655
C6 C29 1.374(14) .
C6 C7 1.423(14) .
C6A C29A 1.422(19) .
C6A C17 1.734(18) 2_655
C7 C17 1.274(11) 2_655
C7 C8 1.422(13) .
C8 C9 1.399(14) .
C8 C30 1.458(14) .
C9 C9A 0.541(16) .
C9 C15 1.195(16) 2_655
C9 C10 1.655(14) .
C9 C30A 1.91(2) .
C9A C10 1.37(2) .
C9A C30A 1.48(3) .
C9A C15 1.705(19) 2_655
C10 C32 1.528(8) .
C10 C11 1.546(8) .
C11 C12 1.380(8) .
C11 C13 1.390(7) 2_655
C12 C13 1.416(8) .
C12 C34 1.501(8) .
C13 C11 1.390(7) 2_655
C13 C14 1.479(8) .
C14 C15 1.492(12) .
C14 C36 1.502(12) .
C14 C35A 1.630(18) .
C15 C9 1.195(16) 2_655
C15 C16 1.415(10) .
C15 C9A 1.705(19) 2_655
C16 C17 1.374(12) .
C16 C37 1.492(13) .
C17 C7 1.274(11) 2_655
C17 C18 1.531(9) .
C17 C6A 1.734(18) 2_655
C18 C19 1.512(8) .
C18 C39 1.533(8) .
C19 C20 1.360(8) .
C19 C5 1.446(8) 2_655
C20 C21 1.421(7) .
C20 C41 1.508(8) .
C21 C3 1.391(7) 2_655
C21 C22 1.424(8) .
C22 C23 1.387(7) .
C23 C24 1.391(8) .
C23 C41 1.515(8) .
C24 C25 1.400(7) .
C24 C43 1.501(7) .
C25 C26 1.504(8) .
C26 C27 1.476(9) .
C26 C45 1.524(8) .
C27 C28 1.334(12) .
C27 C28A 1.533(17) .
C28 C29 1.383(14) .
C28 C46 1.444(12) .
C29 C30 1.508(14) .
C30 C31 1.632(12) .
C28A C29A 1.40(2) .
C28A C46 1.622(16) .
C29A C30A 1.53(2) .
C30A C31 1.421(19) .
C31 C32 1.383(9) .
C31 C47 1.404(8) .
C32 C33 1.383(10) .
C33 C49 1.395(8) .
C33 C34 1.492(10) .
C34 C35 1.508(13) .
C34 C35A 1.580(17) .
C35 C36 1.296(18) .
C35 C50 1.569(13) .
C35A C36A 1.32(2) .
C36 C37 1.539(15) .
C36A C50 1.550(16) .
C36A C37 1.603(16) .
C37 C38 1.504(10) .
C38 C39 1.393(8) .
C38 C51 1.406(9) .
C39 C40 1.403(8) .
C40 C42 1.401(8) .
C40 C41 1.500(8) .
C42 C52 1.384(8) .
C42 C43 1.520(8) .
C43 C44 1.511(8) .
C44 C45 1.294(8) .
C44 C53 1.528(8) .
C45 C46 1.512(8) .
C46 C47 1.507(9) .
C47 C48 1.390(8) .
C48 C49 1.388(8) .
C48 C53 1.515(8) .
C49 C50 1.521(10) .
C50 C51 1.501(9) .
C51 C52 1.371(8) .
C52 C53 1.507(8) .
